Information card for entry 4125168

Structure parameters

• Formula: C200 Cu24 O145
• Calculated formula: C200 Cu24 O145
• SMILES: C12c3cc(C4=[O][Cu]567([Cu]89(O4)([O]=C(c4cc(C%10=[O][Cu]%11%12%13([Cu]%14%15([O]=C(c%16cc(C%17=[O][Cu]%18%19%20([Cu]%21%22([O]=C(c%23cc(C%24=[O][Cu]%25%26%27([Cu]%28([O]=C(c%29cc(C%30=[O][Cu]%31%32%33([Cu]%34%35([O]=C(c%36cc(C%37=[O][Cu]%38%39%40([O]=C%41c%42cc(C%43=[O][Cu]%44%45([Cu](O1)(O%43)([O]=C(c1cc(C%43=[O][Cu]%46%47%48([Cu]%49(O%43)([OH2])([O]=C(c%43cc(C%50=[O][Cu]%51%52%53([Cu]%54([O]=C(c%55cc(C(=[O]7)O9)cc(c%55)O)O%53)([O]=C(c7cc(C9=[O][Cu]%53%55%56([Cu]([O]=C(c%57cc(C(=[O]%20)O%22)cc(c%57)O)O%56)([O]=C(c%20cc(C%22=[O][Cu]%56%57%58([Cu]([O]=C(c%59cc(C(=[O]%33)O%35)cc(c%59)O)O%58)([O]=C(c%33cc(C%35=[O][Cu]%58%59%60([Cu]([O]=C(c%61cc(C(=[O]%48)O%49)cc(c%61)O)O%60)([O]=C(c%48cc(C(=[O]%51)O%54)cc(c%48)O)O%59)(O%35)(OC(c%35cc(C(O%32)=[O]%34)cc(c%35)O)=[O]%58)[OH2])[OH]C)cc(c%33)[OH2])O%57)(O%22)(OC(c%22cc(C(O%19)=[O]%21)cc(c%22)O)=[O]%56)[OH2])[OH]C)cc(c%20)O)O%55)(O9)(OC(c9cc(C(O6)=[O]8)cc(c9)O)=[O]%53)[OH2])[OH]C)cc(c7)O)O%52)(O%50)[OH2])[OH]C)cc(c%43)O)O%46)[O]=C(c6cc(C(=[O][Cu]%38(O%41)([O]=C(c7cc(cc(c7)C(=[O]%28)O%26)O)O%39)(O%37)[OH2])O%40)cc(c6)O)O%47)[OH2])cc(c1)O)O%44)([OH2])[O]=C(c1cc(C(=[O]%11)O%15)cc(c1)O)O%45)([O]=2)[OH]C)cc(c%42)O)[OH]C)cc(c%36)O)O%31)(O%30)[OH2])[OH2])cc(c%29)O)O%27)(OC(c1cc(cc(c1)C(=[O]%14)O%12)O)=[O]%25)(O%24)[OH2])[OH]C)cc(c%23)O)O%18)(O%17)[OH2])[OH2])cc(c%16)O)O%13)(O%10)[OH2])[OH]C)cc(c4)O)O5)[OH2])[OH2])cc(c3)O.O
• Title of publication: Poly(isophthalic acid)(ethylene oxide) as a Macromolecular Modulator for Metal-Organic Polyhedra.
• Authors of publication: Chen, Teng-Hao; Wang, Le; Trueblood, Jonathan V.; Grassian, Vicki H.; Cohen, Seth M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 30
• Pages of publication: 9646 - 9654
• a: 27.571 ± 0.004 Å
• b: 27.571 ± 0.004 Å
• c: 35.456 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 26952 ± 7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 87
• Hermann-Mauguin space group symbol: I 4/m
• Hall space group symbol: -I 4
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1831
• Weighted residual factors for all reflections included in the refinement: 0.1935
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No